3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide

• ChemBase ID: 353539
• Molecular Formular: C24H33FN2O4
• Molecular Mass: 432.5282232
• Monoisotopic Mass: 432.24243577
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)NC(C(O)(CC=C)CC=C)C)CCC1=O
• Canonical SMILES: C=CCC(C(NC(=O)CCC1(CCC(=O)N1)Cc1cc(OC)ccc1F)C)(CC=C)O
• InChI: InChI=1S/C24H33FN2O4/c1-5-11-24(30,12-6-2)17(3)26-21(28)9-13-23(14-10-22(29)27-23)16-18-15-19(31-4)7-8-20(18)25/h5-8,15,17,30H,1-2,9-14,16H2,3-4H3,(H,26,28)(H,27,29)
• InChIKey: ZNWLZIGRSIMHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• Synonyms: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5723126
• LogD (pH = 7.4): 2.5723126
• Log P: 2.572313
• Molar Refractivity: 118.2291 cm^3
• Polarizability: 45.652317 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 13.465873

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.69
• LOG S: -3.27
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 11